Dr. Mosè Casalegno

Mosè Casalegno recieved his laurea degree in Chemistry from the University of Milan (Italy) in 1998 (thesis title: “Simulation of Monte Carlo quantum-mechanical aggregates”). In 2002, he completed his PhD studies in Prof. Morosi research group (thesis title: “Wave functions optimization methods in Quantum Monte Carlo”). During that time, he spent ten months in Pennsylvania University (Philadelphia, Usa) as visiting scholar in the group head by Prof. Andrew Rappe.

Professional Experience
After the PhD, he continued his research activity in Insubria Univerity (Como, Italy). The next year, he moved to the molecular toxicology laboratory at Mario Negri Institute for Pharmacological Research (Milan, Italy). In 2008, he joined Prof. Raos group at Politecnico di Milano as Post-Doc. Later on, in 2017, he became junior researcher, earning a senior researcher position in 2019.

Research topics and collaboration activities
Organic electronics. Years of intensive research on organic electronic devices have demonstrated that supramolecular interactions and solid state organization have a major influence on their final performance. The constituent materials of these devices, namely organic semiconductors, represent a wide class of chemical compounds, ranging from small molecules to long chain polymers. The charge transport properties of these materials strongly rely on their structural organization.
On the molecular scale, the problem appears extremely complex and difficult to characterize. Computational modelling techniques, such as molecular dynamics (MD), can complement the experimental results and help understanding the macroscopic properties of such materials. This research activity focuses on the application of in silico approaches, like MD, to the characterization of the solid state organization and thermal behavior of semiconducting molecules and polymers, with particular interest for Poly(3-alkylthiophenes) (P3ATs) and their derivatives.
This activity is carried out in collaboration with Prof. Stefano V. Meille, Prof. Guido Raos, and Prof. Antonino Famulari, all members of the 3MoST laboratory.

Molecular toxicology. The production and the unintentional release of chemicals into the environment and their effect on the human health represent a primary concern in modern society and play a fundamental role in developing environmental protection guidelines. Dioxins are a group of aromatic chemicals containing chlorine and oxygen, known for the broad spectrum of adverse effects their exposure cause in animals and humans. Dioxins are not naturally occurring chemicals, unintentionally produced and introduced into the environment by a number of human activities: combustion of chlorinated compounds, chlorine bleaching of pulp and paper, certain types of chemical manufacturing and processing, as well as other industrial activities. Due to their chemical stability and strong tendency for being absorbed by fat tissue, dioxins gradually accumulate into the cells, thereby exerting their negative effects over time. 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) is possibly recognized as the most toxic dioxin. Although the mechanism of action of TCDD is well known, our understanding of how it occurs at the molecular level is quite limited.
The aim of this research activity is to characterize the interaction of dioxins with cell membranes and thier biological targets (like the Human Aryl Hydrocarbon Receptor) by means of computational modelling tools, like molecular dynamics. This activity is carried out in collaboration with Dr. Guido Sello, from the Department of Organic Chemistry, Università degli studi di Milano, Milan, Italy.
Our primary efforts have been put in the characterization of TCDD partitioning into model cell membranes. Subsequently, we have approached TCDD binding by the Aryl Hydrocarbon Receptor, in order to identify the main binding pathways, through the adoption of enhanced sampling methods, like metadynamics.

Analysis and processing of NMR diffusion data. PGSE-NMR represent a powerful technique to study the transport and the diffusion of chemicals with applications in the field of sustainable energy storage and drug delivery. This activity is carried out in collaboration with Prof. Franca Castiglione and Prof. Andrea Mele, (Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, Milan, Italy).

Teaching Activities
2018-2019: Chemistry A – Bachelor of Science degree – Civil Engineering.
2019-2020: Chemistry – Bachelor of Science degree – Mechanical, Aerospace, Energy Engineering.
2020-2021: Chemistry – Bachelor of Science degree – Mechanical, Aerospace, Energy Engineering.
2020-2021: Chemistry – Master of Science degree – Building Engineering/Architecture.
2021-2022: Chemistry – Bachelor of Science degree – Mechanical, Aerospace, Energy Engineering.

Selected Publications
Casalegno, M., Castiglione, F., Raos, G., Appetecchi, G.B., Passerini, S., Mele, A., Ragg, E.
Magnetic Resonance Imaging and Molecular Dynamics Characterization of Ionic Liquid in Poly(ethylene oxide)-Based Polymer Electrolytes
(2020) ACS applied materials & interfaces, 12 (21), pp. 23800-23811. (pdf)

Baggioli, A., Casalegno, M., Raos, G., Muccioli, L., Orlandi, S., Zannoni, C.
Atomistic Simulation of Phase Transitions and Charge Mobility for the Organic Semiconductor Ph-BTBT-C10
(2019) Chemistry of Materials, 31 (17), pp. 7092-7103. (pdf)

Casalegno, M., Nicolini, T., Famulari, A., Raos, G., Po, R., Meille, S.V.
Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: The case of poly(3-alkylthiophenes)(2018) Physical Chemistry Chemical Physics, 20 (46), pp. 28984-28989. (pdf)

Casalegno, M., Raos, G., Appetecchi, G.B., Passerini, S., Castiglione, F., Mele, A.
From Nanoscale to Microscale: Crossover in the Diffusion Dynamics within Two Pyrrolidinium-Based Ionic Liquids (2017) Journal of Physical Chemistry Letters, 8 (20), pp. 5196-5202. (pdf)

Casalegno, M., Pastore, R., Idé, J., Po, R., Raos, G.
Origin of Charge Separation at Organic Photovoltaic Heterojunctions: A Mesoscale Quantum Mechanical View (2017) Journal of Physical Chemistry C, 121 (31), pp. 16693-16701. (pdf)

Casalegno, M., Raos, G., Sello, G.
Hydrophobic aggregation and collective absorption of dioxin into lipid membranes: Insights from atomistic simulations (2015) Physical Chemistry Chemical Physics, 17 (4), pp. 2344-2348. (pdf)

Casalegno, M., Zanardi, S., Frigerio, F., Po, R., Carbonera, C., Marra, G., Nicolini, T., Raos, G., Meille, S.V.
Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: Insights for organic photovoltaics from crystal structures and molecular dynamics (2013) Chemical Communications, 49 (40), pp. 4525-4527. (pdf)